The CP2K project : input section RESTART_AVERAGES

Section RESTART_AVERAGES

Index of all sections. This section is located at __ROOT__%MOTION%MD%AVERAGES%RESTART_AVERAGES.

Stores information for restarting averages. This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

ITIMES_START
ITIMES_START
TIME STEP starting the evaluation of averages
This optional keyword expects an integer
AVECPU
AVECPU
CPU average
This optional keyword expects a real
AVEHUGONIOT
AVEHUGONIOT
HUGONIOT average
This optional keyword expects a real
AVETEMP_BARO
AVETEMP_BARO
BAROSTAT TEMPERATURE average
This optional keyword expects a real
AVEPOT
AVEPOT
POTENTIAL ENERGY average
This optional keyword expects a real
AVEKIN
AVEKIN
KINETIC ENERGY average
This optional keyword expects a real
AVETEMP
AVETEMP
TEMPERATURE average
This optional keyword expects a real
AVEKIN_QM
AVEKIN_QM
QM KINETIC ENERGY average in QMMM runs
This optional keyword expects a real
AVETEMP_QM
AVETEMP_QM
QM TEMPERATURE average in QMMM runs
This optional keyword expects a real
AVEVOL
AVEVOL
VOLUME average
This optional keyword expects a real
AVECELL_A
AVECELL_A
CELL VECTOR A average
This optional keyword expects a real
AVECELL_B
AVECELL_B
CELL VECTOR B average
This optional keyword expects a real
AVECELL_C
AVECELL_C
CELL VECTOR C average
This optional keyword expects a real
AVEALPHA
AVEALPHA
ALPHA cell angle average
This optional keyword expects a real
AVEBETA
AVEBETA
BETA cell angle average
This optional keyword expects a real
AVEGAMMA
AVEGAMMA
GAMMA cell angle average
This optional keyword expects a real
AVE_ECONS
AVE_ECONS
CONSTANT ENERGY average
This optional keyword expects a real
AVE_PRESS
AVE_PRESS
PRESSURE average
This optional keyword expects a real
AVE_PXX
AVE_PXX
P_{XX} average
This optional keyword expects a real
AVE_PV_VIR
AVE_PV_VIR ..
PV VIRIAL average
This optional keyword expects precisely 9 reals
AVE_PV_TOT
AVE_PV_TOT ..
PV TOTAL average
This optional keyword expects precisely 9 reals
AVE_PV_KIN
AVE_PV_KIN ..
PV KINETIC average
This optional keyword expects precisely 9 reals
AVE_PV_CNSTR
AVE_PV_CNSTR ..
PV CONSTRAINTS average
This optional keyword expects precisely 9 reals
AVE_PV_XC
AVE_PV_XC ..
PV XC average
This optional keyword expects precisely 9 reals
AVE_COLVARS
AVE_COLVARS ..
COLVARS averages
This optional keyword expects a list of reals
AVE_MMATRIX
AVE_MMATRIX ..
METRIC TENSOR averages
This optional keyword expects a list of reals


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